Crystallography Open Database

Information card for entry 1548516

Preview

Coordinates	1548516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 O7
Calculated formula	C22 H24 O7
SMILES	o1c2cc(c1C[C@@H](C[C@@H](OC(=O)C)C1=C[C@@H](OC1=O)C[C@]1(O[C@H]21)C)C(=C)C)C=O
Title of publication	Keikipukalides, Furanocembrane Diterpenes from the Antarctic Deep Sea Octocoral Plumarella delicatissima
Authors of publication	Thomas, Santana A. L.; von Salm, Jacqueline L.; Clark, Shane; Ferlita, Steve; Nemani, Prasanth; Azhari, Ala; Rice, Christopher A.; Wilson, Nerida G.; Kyle, Dennis E.; Baker, Bill J.
Journal of publication	Journal of Natural Products
Year of publication	2017
a	8.7671 ± 0.0002 Å
b	11.4162 ± 0.0003 Å
c	19.4875 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1950.44 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
204423 (current)	2017-12-21	cif/ Adding structures of 1548516 via cif-deposit CGI script.	1548516.cif